Estr-4-ene-3,11,17-trione 3-(ethylene Dithioketal) 17-(2,2-dimethylpropane-1,3-diyl Ketal)

Estr-4-ene-3,11,17-trione, cyclic 17-(2,2-dimethyl-1,3-propanediyl acetal) cyclic 3-(1,2-ethanediyl dithioacetal)

Property	Value
InChI2D key string chemrof:inchi2d_key_string	SSJYBSOACNDCSG-ILZLQZNLSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C25H36O3S2/c1-22(2)14-27-25(28-15-22)9-7-19-18-5-4-16-12-24(29-10-11-30-24)8-6-17(16)21(18)20(26)13-23(19,25)3/h12,17-19,21H,4-11,13-15H2,1-3H3, InChI=1S/C25H36O3S2/c1-22(2)14-27-25(28-15-22)9-7-19-18-5-4-16-12-24(29-10-11-30-24)8-6-17(16)21(18)20(26)13-23(19,25)3/h12,17-19,21H,4-11,13-15H2,1-3H3/t17-,18-,19-,21+,23-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string	C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CCC24OCC(CO4)(C)C)CCC5=CC6(CC[C@H]35)SCCS6
Molecular formula chemrof:molecular_formula	C25H36O3S2
Molecular mass chemrof:molecular_mass	448.694
Monoisotopic mass chemrof:monoisotopic_mass	448.210587
SMILES string chemrof:smiles_string	CC1(C)COC2(CCC3C4CCC5=CC6(CCC5C4C(=O)CC32C)SCCS6)OC1

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource	URL	Recorded by
CAS Common Chemistry	https://commonchemistry.cas.org/detail?cas_rn=1174931-74-8	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.224.392	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID801035709	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/165364740	enrich_references.pubchem_compound

Flow	Context	Source	Unit	CFs
2345f194-bd00-4282-9afe-09bd14967074	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
ae374268-0ae8-466f-9e33-66e12ddb33f9	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
467dfc38-0747-4256-ab44-9162afd6c380	Environmental → Air → Indoor	EF 3.1	kg	2
c1d14486-9131-4c18-8922-0dfd00072a62	Environmental → Air → Long-term	EF 3.1	kg	0
b3478443-8838-4857-8d49-1834ae1eaadb	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
aeebaa0a-ecb7-47c8-8fc8-394cfebaf09e	Environmental → Air → Unknown	EF 3.1	kg	2
e648e9ae-e4a2-432e-bafb-ed43989335c4	Environmental → Ground → Agricultural	EF 3.1	kg	2
4536528f-96c1-4e8f-98a9-6fd44d6bd627	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
5ce3753b-d68b-4f2b-8e91-1e9d7c78f9f4	Environmental → Ground → Unknown	EF 3.1	kg	2
c39f541f-92b6-43f2-9977-6ce812bca3d6	Environmental → Water → Long-term	EF 3.1	kg	0
a4cca0b3-7370-47b8-a886-3c55b3f84f34	Environmental → Water → Ocean	EF 3.1	kg	2
b87799bf-521b-4a0a-b843-98ae008f3b96	Environmental → Water → Surface water	EF 3.1	kg	2
300af2e4-9af2-4383-84cf-f50e7d1d198c	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (54 changes)

Open the changes page

Flow object JSON

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Estr-4-ene-3,11,17-trione 3-(ethylene Dithioketal) 17-(2,2-dimethylpropane-1,3-diyl Ketal)

Identity

Structure

Alternative labels

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Known URLs

Elementary flows

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